FAFDrugs4

FAF-Drugs4(Free ADME-Tox Filtering Tool) is a program for filtering large compound libraries prior to in silico screening experiments or related modeling studies. The tool can perform computational prediction of some ADME-Tox properties (Adsorption, Distribution, Metabolism, Excretion and Toxicity) in order to assist hit selection before chemical synthesis or ordering. FAF-Drugs4 employs pre-defined filters, but users can also customize their own filtering parameters by using the Filter-Editor service. If users only need to curate a small compound library (without computing other properties), the Bank-Cleaner service is available. Finally, the Bank-Formatter service convert SDF or SMILES to a suitable SDF input file.

Roadmap for FAFDrugs4

August 2017 - Complete revision of the FAF-Drugs4's general algorithm in order to allow multiprocessing calculations and speed-up computations.
Bioinformatics 2017 Aug in press Lagorce D. et al

April 2016 - Major revision of SMARTS definitions for a better sensibility/selectivity of toxicophores detection.

July 2015 - Upgrade of FAFDrugs2 to FAFDrugs3 web-server - revision of the algorithm for the input data curation steps :

• Better detection and elimination of large compounds, isotopes and inorganics.
• Optimization of the desalting step that now uses the SMARTS definitions of 211 known and used salts.
• Perfecting of the neutralization-standardization/normalization procedure (stereochemistry is now considered during duplicates detection).
• Essential refinement of the protonation procedure for optimal descriptors calculations (i.e. HBD,HBA, charges...) by using Chemaxon cxcalc method and selecting major microspecie at pH 7.4 (needed for logD calculations).
Nucleic Acids Res. 2015 Jul 1;43 Lagorce D. et al

• New filtering features:
- User can select two new pre-defined filters (drug-like and lead-like) whose ranges were defined after analysis of the physchem values of oral approved drugs.
- Optimization of the SMARTS for 154 structural alerts after analysis of major publications about drugs toxicity (see toxicophores section).
- PPi-HitProfiler (Sperandio O. et al) is now available (only 3D compounds).